2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C20H20Cl2FN3O5S — CID 57241918

IUPAC2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@H]1CC(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H20Cl2FN3O5S/c21-12-6-13(22)8-16(7-12)32(30,31)26-10-15(24)9-18(26)19(27)25-17(20(28)29)5-11-1-3-14(23)4-2-11/h1-4,6-8,15,17-18H,5,9-10,24H2,(H,25,27)(H,28,29)/t15-,17?,18?/m0/s1
InChIKeySCINNSMXLRUENZ-ZLPCBKJTSA-N
MW504.37 g/mol
LogP2.03
Rot. Bonds7

About 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 57241918) has the molecular formula C20H20Cl2FN3O5S and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID57241918
Molecular FormulaC20H20Cl2FN3O5S
Molecular Weight504.37 g/mol
Exact Mass503.05
IUPAC Name2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESN[C@H]1CC(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C20H20Cl2FN3O5S/c21-12-6-13(22)8-16(7-12)32(30,31)26-10-15(24)9-18(26)19(27)25-17(20(28)29)5-11-1-3-14(23)4-2-11/h1-4,6-8,15,17-18H,5,9-10,24H2,(H,25,27)(H,28,29)/t15-,17?,18?/m0/s1
InChIKeySCINNSMXLRUENZ-ZLPCBKJTSA-N
XLogP2.03
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 57241918) is 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is N[C@H]1CC(C(=O)NC(Cc2ccc(F)cc2)C(=O)O)N(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SCINNSMXLRUENZ-ZLPCBKJTSA-N. The full InChI is InChI=1S/C20H20Cl2FN3O5S/c21-12-6-13(22)8-16(7-12)32(30,31)26-10-15(24)9-18(26)19(27)25-17(20(28)29)5-11-1-3-14(23)4-2-11/h1-4,6-8,15,17-18H,5,9-10,24H2,(H,25,27)(H,28,29)/t15-,17?,18?/m0/s1.
What are the key properties of 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 504.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-amino-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 57241918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).